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updated_extract_atom

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This commit is contained in:
Tom Swinburne
2020-04-20 19:55:29 +02:00
parent 4da1ba749f
commit 0f8669c51d
1 changed files with 18 additions and 38 deletions
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56
src/library.cpp
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@ -474,7 +474,18 @@ void lammps_extract_box(void *ptr, double *boxlo, double *boxhi,
void *lammps_extract_atom(void *ptr, char *name)
{
LAMMPS *lmp = (LAMMPS *) ptr;
return lmp->atom->extract(name);
void *vptr = lmp->atom->extract(name);
// check for property/atom
if (vptr == NULL) {
int vector_type;
int vector_index = lmp->atom->find_custom(name, vector_type);
if(vector_index>=0) {
if(type==0) vptr = (void *) lmp->atom->ivector[vector_index];
else vptr = (void *) lmp->atom->dvector[vector_index];
}
}
return vptr;
}
/* ----------------------------------------------------------------------
@ -830,7 +841,7 @@ void lammps_gather_atoms(void *ptr, char *name,
int natoms = static_cast<int> (lmp->atom->natoms);
void *vptr = lmp->atom->extract(name);
void *vptr = lammps_extract_atom(lmp,name);
if (vptr == NULL) {
lmp->error->warning(FLERR,"lammps_gather_atoms: unknown property name");
@ -971,7 +982,8 @@ void lammps_gather_atoms_concat(void *ptr, char *name,
int natoms = static_cast<int> (lmp->atom->natoms);
void *vptr = lmp->atom->extract(name);
void *vptr = lammps_extract_atom(lmp,name);
if (vptr == NULL) {
lmp->error->warning(FLERR,"lammps_gather_atoms: unknown property name");
return;
@ -1131,7 +1143,7 @@ void lammps_gather_atoms_subset(void *ptr, char *name,
return;
}
void *vptr = lmp->atom->extract(name);
void *vptr = lammps_extract_atom(lmp,name);
if (vptr == NULL) {
lmp->error->warning(FLERR,"lammps_gather_atoms_subset: "
"unknown property name");
@ -1282,23 +1294,7 @@ void lammps_scatter_atoms(void *ptr, char *name,
int natoms = static_cast<int> (lmp->atom->natoms);
void *vptr = lmp->atom->extract(name);
// try to find property/atom vectors
if (vptr == NULL) {
int vector_type;
int vector_index = lmp->atom->find_custom(name, vector_type);
if(vector_index>=0) {
if(vector_type == type) {
if(type==0) vptr = (void *) lmp->atom->ivector[vector_index];
else vptr = (void *) lmp->atom->dvector[vector_index];
} else {
lmp->error->warning(FLERR,"lammps_scatter_atoms:"
" property/atom vector has wrong type");
return;
}
}
}
void *vptr = lammps_extract_atom(lmp,name);
if(vptr == NULL) {
lmp->error->warning(FLERR,
@ -1427,23 +1423,7 @@ void lammps_scatter_atoms_subset(void *ptr, char *name,
return;
}
void *vptr = lmp->atom->extract(name);
// try to find property/atom vectors
if (vptr == NULL) {
int vector_type;
int vector_index = lmp->atom->find_custom(name, vector_type);
if(vector_index>=0) {
if(vector_type == type) {
if(type==0) vptr = (void *) lmp->atom->ivector[vector_index];
else vptr = (void *) lmp->atom->dvector[vector_index];
} else {
lmp->error->warning(FLERR,"lammps_scatter_atoms_subset:"
" property/atom vector has wrong type");
return;
}
}
}
void *vptr = lammps_extract_atom(lmp,name);
if(vptr == NULL) {
lmp->error->warning(FLERR,"lammps_scatter_atoms_subset: "